R-(+)-Marmin-6'-Undecanoate
PubChem CID: 71584688
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| Compound Synonyms | R-(+)-Marmin-6'-undecanoate, ((E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl) undecanoate, [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] undecanoate, CHEMBL2346915, R-(+)-Marmin-6''''-undecanoate, BDBM50490811, R-(+)-MARMIN-6''-UNDECANOATE |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y6M9 |
| Iupac Name | [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] undecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INDTZNYQNROCGV-LQUAAPKLSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.236 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.77 |
| Compound Name | R-(+)-Marmin-6'-Undecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.025246755555557 |
| Inchi | InChI=1S/C30H44O6/c1-5-6-7-8-9-10-11-12-13-28(31)36-27(30(3,4)33)18-14-23(2)20-21-34-25-17-15-24-16-19-29(32)35-26(24)22-25/h15-17,19-20,22,27,33H,5-14,18,21H2,1-4H3/b23-20+/t27-/m1/s1 |
| Smiles | CCCCCCCCCCC(=O)O[C@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all